GENERAL INFO
| Title: | Cyflumetofen_CONF955_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347356 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.342764 |
| F2 | C27 | 1.337995 |
| F3 | C27 | 1.332257 |
| O4 | C21 | 1.306249 |
| O4 | C28 | 1.441372 |
| O5 | C20 | 1.199382 |
| O6 | C21 | 1.200476 |
| O7 | C32 | 1.408572 |
| O7 | C31 | 1.407116 |
| N8 | C23 | 1.150201 |
| C9 | C12 | 1.533302 |
| C9 | C10 | 1.523497 |
| C9 | C11 | 1.534052 |
| C9 | C13 | 1.527333 |
| C10 | C17 | 1.398799 |
| C10 | C16 | 1.390236 |
| C11 | H34 | 1.090916 |
| C11 | H33 | 1.091487 |
| C11 | H35 | 1.091942 |
| C12 | H38 | 1.091835 |
| C12 | H36 | 1.091431 |
| C12 | H37 | 1.090727 |
| C13 | H41 | 1.091128 |
| C13 | H39 | 1.091429 |
| C13 | H40 | 1.091530 |
| C14 | C20 | 1.553472 |
| C14 | C21 | 1.549132 |
| C14 | C23 | 1.458998 |
| C14 | C15 | 1.525105 |
| C15 | C18 | 1.384691 |
| C15 | C19 | 1.394344 |
| C16 | H42 | 1.081085 |
| C16 | C18 | 1.390774 |
| C17 | H43 | 1.082835 |
| C17 | C19 | 1.380929 |
| C18 | H44 | 1.082524 |
| C19 | H45 | 1.082757 |
| C20 | C22 | 1.496474 |
| C22 | C25 | 1.389709 |
| C22 | C24 | 1.399483 |
| C24 | C27 | 1.500287 |
| C24 | C26 | 1.386320 |
| C25 | C29 | 1.387481 |
| C25 | H46 | 1.081008 |
| C26 | C30 | 1.387580 |
| C26 | H47 | 1.080924 |
| C28 | C31 | 1.506436 |
| C28 | H49 | 1.088180 |
| C28 | H48 | 1.089783 |
| C29 | C30 | 1.383150 |
| C29 | H50 | 1.081313 |
| C30 | H51 | 1.081283 |
| C31 | H52 | 1.098339 |
| C31 | H53 | 1.097650 |
| C32 | H56 | 1.095822 |
| C32 | H55 | 1.089300 |
| C32 | H54 | 1.095947 |
Solvation input
| CPCM Dielectric | -0.04677179Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34477991 | Eh |
| Nuclear Repulsion | 3422.98621304 | Eh |
| Electronic Energy | -5007.33099295 | Eh |
| One Electron Energy | -8977.43699177 | Eh |
| Two Electron Energy | 3970.10599882 | Eh |
| Potential Energy | -3162.23170634 | Eh |
| Kinetic Energy | 1577.88692643 | Eh |
| Virial Ratio | 2.00409272 | |
| Dispersion correction | -0.032954089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.26452 | -64.08001 | 3.18451 |
| y | -2.60616 | 3.61260 | 1.00643 |
| z | -21.02806 | 20.71104 | -0.31701 |
| μ [Debye] | 8.52715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34477991 | Eh |
| Final Single Point Energy | -1584.377734 | |
| CPCM Dielectric | -0.04677179 | Eh |
| Nuclear Repulsion | 3422.98621304 | Eh |
| Dispersion correction | -0.032954089 | Eh |
Report data
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